Project name: e72ab5c43e3464f [mutate: VA34A]

Chain sequence(s)	A: MELKHSISDYTEAEFLQLVTTICNADTSSEEELVKLVTHFEEMTEHPSGSDLIYYPKEGDDDSPSGIVNTVKQWRAANGKSGFKQG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	VA34A
Energy difference between WT (input) and mutated protein (by FoldX)	0.242079 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:38)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a3b29c311390a72/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:48)

• Minimal score value: -3.8121
• Maximal score value: 0.4278
• Average score: -1.3965
• Total score value: -120.0988

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	M	A	0.4278
2	E	A	-0.9810
3	L	A	0.0134
4	K	A	-0.8247
5	H	A	-1.5190
6	S	A	-1.4676
7	I	A	0.0000
8	S	A	-1.4817
9	D	A	-1.7185
10	Y	A	0.0000
11	T	A	-1.7034
12	E	A	-2.1432
13	A	A	-1.1113
14	E	A	-1.5331
15	F	A	0.0000
16	L	A	-0.8452
17	Q	A	-1.3907
18	L	A	-0.6873
19	V	A	0.0000
20	T	A	-0.9446
21	T	A	-1.0830
22	I	A	0.0000
23	C	A	-0.8121
24	N	A	-1.7009
25	A	A	-1.6928
26	D	A	-2.2089
27	T	A	-1.7591
28	S	A	-1.3365
29	S	A	-2.0461
30	E	A	-3.1054
31	E	A	-3.3618
32	E	A	-2.7491
33	L	A	-1.8787
34	A	A	-1.7957	mutated: VA34A
35	K	A	-2.3400
36	L	A	-0.9872
37	V	A	-0.7295
38	T	A	-1.1808
39	H	A	-1.1032
40	F	A	0.0000
41	E	A	-2.0020
42	E	A	-2.8120
43	M	A	-1.9371
44	T	A	0.0000
45	E	A	-2.8040
46	H	A	-1.5934
47	P	A	-1.3584
48	S	A	-1.0352
49	G	A	0.0000
50	S	A	-0.4260
51	D	A	-0.8715
52	L	A	-0.7016
53	I	A	0.0000
54	Y	A	0.4193
55	Y	A	0.3152
56	P	A	-1.9109
57	K	A	-3.2935
58	E	A	-3.4935
59	G	A	-2.8205
60	D	A	-3.3386
61	D	A	-3.8121
62	D	A	-3.2012
63	S	A	-1.5617
64	P	A	-1.0474
65	S	A	-1.1458
66	G	A	-1.7363
67	I	A	0.0000
68	V	A	0.0000
69	N	A	-1.8933
70	T	A	-1.7294
71	V	A	0.0000
72	K	A	-2.2870
73	Q	A	-2.1497
74	W	A	-1.4208
75	R	A	0.0000
76	A	A	-1.4660
77	A	A	-1.2976
78	N	A	-1.8532
79	G	A	-1.6859
80	K	A	-1.8902
81	S	A	-1.1309
82	G	A	-1.4855
83	F	A	-1.6151
84	K	A	-2.3837
85	Q	A	-2.2472
86	G	A	-1.6142

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.7693	1.5457
4.5	-0.9082	1.3927
5.0	-1.0854	1.2279
5.5	-1.2684	1.0624
6.0	-1.4244	0.9026
6.5	-1.5307	0.7562
7.0	-1.5841	0.6331
7.5	-1.6003	0.5729
8.0	-1.5965	0.5254
8.5	-1.5799	0.4896
9.0	-1.5486	0.4717